[(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate

C17H27N3O9P- — CID 176874019

IUPAC[(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate
SMILESCC(=O)O[C@H]1C(OC(C)C)[C@@H](COP(=O)([O-])OC(C)C)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C17H28N3O9P/c1-9(2)26-14-12(8-25-30(23,24)29-10(3)4)28-16(15(14)27-11(5)21)20-7-6-13(18)19-17(20)22/h6-7,9-10,12,14-16H,8H2,1-5H3,(H,23,24)(H2,18,19,22)/p-1/t12-,14?,15+,16-/m1/s1
InChIKeyCSICNGXIVNESJE-QSBXLFSZSA-M
MW448.39 g/mol
LogP0.36
Rot. Bonds9

About [(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate

[(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate (PubChem CID 176874019) has the molecular formula C17H27N3O9P- and a molecular weight of 448.39 g/mol. Its IUPAC name is [(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate.

Molecular Properties

Compound Name[(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate
PubChem CID176874019
Molecular FormulaC17H27N3O9P-
Molecular Weight448.39 g/mol
Exact Mass448.15
IUPAC Name[(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate
SMILESCC(=O)O[C@H]1C(OC(C)C)[C@@H](COP(=O)([O-])OC(C)C)O[C@H]1n1ccc(N)nc1=O
InChIInChI=1S/C17H28N3O9P/c1-9(2)26-14-12(8-25-30(23,24)29-10(3)4)28-16(15(14)27-11(5)21)20-7-6-13(18)19-17(20)22/h6-7,9-10,12,14-16H,8H2,1-5H3,(H,23,24)(H2,18,19,22)/p-1/t12-,14?,15+,16-/m1/s1
InChIKeyCSICNGXIVNESJE-QSBXLFSZSA-M
XLogP0.36
TPSA164.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.39
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-(15N)azanyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 10690498
[(3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 70858565
[5-(4-amino-2-oxopyrimidin-1-yl)-4-methoxy-3-propan-2-yloxyoxolan-2-yl]methoxy-ethylphosphinic acid
CID 176953361
[(2R,3S,4S,5R)-3-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl acetate
CID 22795085
[4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-2-methyloxolan-3-yl] acetate;hydrochloride
CID 69225613
[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 101075208
[(2R,3R,4R,5S)-2-(4-amino-2-oxopyrimidin-1-yl)-4-ethyl-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 126578608
[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-4-hydroxy-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 176874084
tripotassium;[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
CID 173398177
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-(1-methoxyethoxy)oxolan-2-yl]methyl dihydrogen phosphate
CID 122480562
[[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 7058166
disodium;[2-aminoethoxy(oxido)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 169436958

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate?
The IUPAC name of [(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate (CID 176874019) is [(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate.
What is the SMILES notation for [(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate?
The canonical SMILES for [(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate is CC(=O)O[C@H]1C(OC(C)C)[C@@H](COP(=O)([O-])OC(C)C)O[C@H]1n1ccc(N)nc1=O.
What is the InChIKey of [(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate?
The InChIKey is CSICNGXIVNESJE-QSBXLFSZSA-M. The full InChI is InChI=1S/C17H28N3O9P/c1-9(2)26-14-12(8-25-30(23,24)29-10(3)4)28-16(15(14)27-11(5)21)20-7-6-13(18)19-17(20)22/h6-7,9-10,12,14-16H,8H2,1-5H3,(H,23,24)(H2,18,19,22)/p-1/t12-,14?,15+,16-/m1/s1.
What are the key properties of [(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate?
[(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate has a molecular weight of 448.39 g/mol, XLogP of 0.36, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-acetyloxy-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxyoxolan-2-yl]methyl propan-2-yl phosphate is sourced from PubChem (CID 176874019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).